(4R,5S,6S)-3-[[(2-aminoacetyl)amino]methylsulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H19N3O5S — CID 70001793

About (4R,5S,6S)-3-[[(2-aminoacetyl)amino]methylsulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-[[(2-aminoacetyl)amino]methylsulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70001793) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is (4R,5S,6S)-3-[[(2-aminoacetyl)amino]methylsulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[[(2-aminoacetyl)amino]methylsulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 70001793
• Molecular Formula: C13H19N3O5S
• Molecular Weight: 329.38 g/mol
• Exact Mass: 329.10
• IUPAC Name: (4R,5S,6S)-3-[[(2-aminoacetyl)amino]methylsulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@H]1C(SCNC(=O)CN)=C(C(=O)O)N2C(=O)[C@@H](CCO)[C@@H]12
• InChI: InChI=1S/C13H19N3O5S/c1-6-9-7(2-3-17)12(19)16(9)10(13(20)21)11(6)22-5-15-8(18)4-14/h6-7,9,17H,2-5,14H2,1H3,(H,15,18)(H,20,21)/t6-,7+,9-/m1/s1
• InChIKey: ANUUEHIRYBMDGK-BKPPORCPSA-N
• XLogP: -1.09
• TPSA: 132.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.38
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[[(2-aminoacetyl)amino]methylsulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-3-[[(2-aminoacetyl)amino]methylsulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70001793) is (4R,5S,6S)-3-[[(2-aminoacetyl)amino]methylsulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-3-[[(2-aminoacetyl)amino]methylsulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-3-[[(2-aminoacetyl)amino]methylsulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H]1C(SCNC(=O)CN)=C(C(=O)O)N2C(=O)[C@@H](CCO)[C@@H]12.

What is the InChIKey of (4R,5S,6S)-3-[[(2-aminoacetyl)amino]methylsulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is ANUUEHIRYBMDGK-BKPPORCPSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-6-9-7(2-3-17)12(19)16(9)10(13(20)21)11(6)22-5-15-8(18)4-14/h6-7,9,17H,2-5,14H2,1H3,(H,15,18)(H,20,21)/t6-,7+,9-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[[(2-aminoacetyl)amino]methylsulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-3-[[(2-aminoacetyl)amino]methylsulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of -1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[[(2-aminoacetyl)amino]methylsulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70001793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).